682
Summary
| Name: | N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE |
| Formula: | C15 H27 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 385.485 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-N~2~-carbamoyl-L-valinamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-(aminocarbonylamino)-N-[(1S,2S)-5-carbamimidamido-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)NC(C(=O)NC(C(O)c1nccs1)CCCNC(=[N@H])N)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c1sccn1 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(N)=O)C(=O)N[CH](CCCNC(N)=N)[CH](O)c1sccn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\N)/NCCC[C@@H]([C@@H](c1nccs1)O)NC(=O)[C@H](C(C)C)NC(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)NCCCC(C(c1nccs1)O)NC(=O)C(C(C)C)NC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C15H27N7O3S/c1-8(2)10(22-15(18)25)12(24)21-9(4-3-5-20-14(16)17)11(23)13-19-6-7-26-13/h6-11,23H,3-5H2,1-2H3,(H,21,24)(H4,16,17,20)(H3,18,22,25)/t9-,10-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | WOLWXHDYZAKRKB-DCAQKATOSA-N |
